Work

Pressure evolution of electronic structure and magnetism in the layered van der Waals ferromagnet CrGeTe3

Year: 2023

Type: article

Abstract: Layered van der Waals ferromagnets, which preserve their magnetic properties down to exfoliated monolayers, are fueling an abundance of fundamental research and nanoscale device demonstration. ${\mathrm{CrGeTe}}_{3}$ is a prime example of this class of materials. Its temperature-pressure phase diagram features an insulator-to-metal transition and a significant increase in ferromagnetic Curie-Weiss temperatures upon entering the metallic state. We use density functional theory to understand the magnetic exchange interactions in ${\mathrm{CrGeTe}}_{3}$ at ambient and elevated pressures. We calculate Heisenberg exchange couplings, which provide the correct ferromagnetic ground state and explain the experimentally observed pressure dependence of magnetism in ${\mathrm{CrGeTe}}_{3}$. Furthermore, we combine density functional theory with dynamical mean-field theory to investigate the effects of electronic correlations and the nature of the high-pressure metallic state in ${\mathrm{CrGeTe}}_{3}$.

Source: Physical review. B./Physical review. B

DOI: 10.1103/physrevb.108.125142

Authors: Han-Xiang Xu, Makoto Shimizu, Daniel Guterding, Junya Otsuki, Harald O. Jeschke

Institutions: Okayama University, Research Institute for Interdisciplinary Science, Okayama University, Brandenburg University of Applied Sciences

Language: English

Topic: 2D Materials and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: University of Tokyo, Japan Society for the Promotion of Science

Awards: G1538374105, Development of theories for strongly correlated materials design, Information extraction and experimental design in condensed-matter experiments based on high-performance computational statistics, First-principles calculations of two-particle response realized by dimensionality reduction, G7952596458